Information card for entry 4319405

Structure parameters

• Formula: C46 H38 Cl2 Co3 N12
• Calculated formula: C46 H38 Cl2 Co3 N12
• SMILES: [Co]1234([Co]5678[Co](Cl)([n]9c(N5c5[n]1cccc5)cccc9)([n]1c(N6c5[n]2cccc5)cccc1)([n]1c(N7c2[n]3cccc2)cccc1)[n]1c(N8c2[n]4cccc2)cccc1)Cl.c1ccccc1
• Title of publication: Tuning the Metal-Metal Bonds in the Linear Tricobalt Compound Co3(dpa)4Cl2: Bond-Stretch and Spin-State Isomers
• Authors of publication: Rodolphe Clérac; F. Albert Cotton; Lee M. Daniels; Kim R. Dunbar; Carlos A. Murillo; Xiaoping Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1256 - 1264
• a: 18.546 ± 0.0007 Å
• b: 14.5527 ± 0.0008 Å
• c: 16.2431 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4383.9 ± 0.3 ų
• Cell temperature: 316 ± 2 K
• Ambient diffraction temperature: 316 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.1041
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No